GENERAL INFO

Title: 000197999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.04471875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2211 1.3571 -0.4970 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7175 -137.5684 -136.2289 0.5347 -2.0782 -0.9043

JOB |

Energies

Energy Value Units
SCF Done: -1019.04465235 Eh
Zero-point correction 0.412264 Eh
Thermal correction to Energy 0.432565 Eh
Thermal correction to Enthalpy 0.433509 Eh
Thermal correction to Gibbs Free Energy 0.361224 Eh
Sum of electronic and zero-point Energies -1018.632388 Eh
Sum of electronic and thermal Energies -1018.612087 Eh
Sum of electronic and thermal Enthalpies -1018.611143 Eh
Sum of electronic and thermal Free Energies -1018.683428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4581 0.9094 -0.3904 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4924 -137.2051 -136.3804 -0.3108 -2.1285 -0.6226

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